N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 731998
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1nc(on1)C1CCCC1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)16-19-9-10-23(16)13(3)18(24)22(4)11-15-20-17(25-21-15)14-7-5-6-8-14/h9-10,12-14H,5-8,11H2,1-4H3
• InChIKey: FGXOHCDPJCHVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-isopropylimidazol-1-yl)-N-methylpropanamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9293739
• LogD (pH = 7.4): 2.8190567
• Log P: 2.95477
• 摩尔折射率: 95.527 cm^3
• 极化性: 36.13807 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.19
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6